ergo
integrals_2el_util_funcs.h
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1 /* Ergo, version 3.8, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2019 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
4  * and Anastasia Kruchinina.
5  *
6  * This program is free software: you can redistribute it and/or modify
7  * it under the terms of the GNU General Public License as published by
8  * the Free Software Foundation, either version 3 of the License, or
9  * (at your option) any later version.
10  *
11  * This program is distributed in the hope that it will be useful,
12  * but WITHOUT ANY WARRANTY; without even the implied warranty of
13  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
14  * GNU General Public License for more details.
15  *
16  * You should have received a copy of the GNU General Public License
17  * along with this program. If not, see <http://www.gnu.org/licenses/>.
18  *
19  * Primary academic reference:
20  * Ergo: An open-source program for linear-scaling electronic structure
21  * calculations,
22  * Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
23  * Kruchinina,
24  * SoftwareX 7, 107 (2018),
25  * <http://dx.doi.org/10.1016/j.softx.2018.03.005>
26  *
27  * For further information about Ergo, see <http://www.ergoscf.org>.
28  */
29 
38 #include "simple_sparse_mat.h"
39 
40 void do_summedIntegralList_contribs_std(const i_j_val_struct* conv_mat_1_sp, int conv_mat_1_sp_nnz,
41  const i_j_val_struct* conv_mat_2_sp, int conv_mat_2_sp_nnz,
42  int noOfMonomials_1, int noOfMonomials_2,
43  const ergo_real* primitiveIntegralList,
44  int noOfBasisFuncPairs_1, int noOfBasisFuncPairs_2,
45  ergo_real* summedIntegralList);
46 
47 void do_summedIntegralList_contribs_self(const i_j_val_struct* conv_mat_1_sp, int conv_mat_1_sp_nnz,
48  const i_j_val_struct* conv_mat_2_sp, int conv_mat_2_sp_nnz,
49  int noOfMonomials_1, int noOfMonomials_2,
50  const ergo_real* primitiveIntegralList,
51  int noOfBasisFuncPairs_1, int noOfBasisFuncPairs_2,
52  ergo_real* summedIntegralList);
i_j_val_struct::j
int j
Definition: simple_sparse_mat.h:44
ergo_real
double ergo_real
Definition: realtype.h:69
do_summedIntegralList_contribs_std
void do_summedIntegralList_contribs_std(const i_j_val_struct *conv_mat_1_sp, int conv_mat_1_sp_nnz, const i_j_val_struct *conv_mat_2_sp, int conv_mat_2_sp_nnz, int noOfMonomials_1, int noOfMonomials_2, const ergo_real *primitiveIntegralList, int noOfBasisFuncPairs_1, int noOfBasisFuncPairs_2, ergo_real *summedIntegralList)
Definition: integrals_2el_util_funcs.cc:81
integrals_2el_util_funcs.h
Code for utility functions used by 2-electron integral computation (i.e. computation of J and K matri...
i_j_val_struct::same_i_count
int same_i_count
Definition: simple_sparse_mat.h:45
simple_sparse_mat.h
Simple sparse matrix implementation.
i_j_val_struct::value
ergo_real value
Definition: simple_sparse_mat.h:46
do_summedIntegralList_contribs_self
void do_summedIntegralList_contribs_self(const i_j_val_struct *conv_mat_1_sp, int conv_mat_1_sp_nnz, const i_j_val_struct *conv_mat_2_sp, int conv_mat_2_sp_nnz, int noOfMonomials_1, int noOfMonomials_2, const ergo_real *primitiveIntegralList, int noOfBasisFuncPairs_1, int noOfBasisFuncPairs_2, ergo_real *summedIntegralList)
Definition: integrals_2el_util_funcs.cc:339
i_j_val_struct::i
int i
Definition: simple_sparse_mat.h:43
i_j_val_struct
Definition: simple_sparse_mat.h:42
do_summedIntegralList_contribs_std
void do_summedIntegralList_contribs_std(const i_j_val_struct *conv_mat_1_sp, int conv_mat_1_sp_nnz, const i_j_val_struct *conv_mat_2_sp, int conv_mat_2_sp_nnz, int noOfMonomials_1, int noOfMonomials_2, const ergo_real *primitiveIntegralList, int noOfBasisFuncPairs_1, int noOfBasisFuncPairs_2, ergo_real *summedIntegralList)
Definition: integrals_2el_util_funcs.cc:81
do_summedIntegralList_contribs_self
void do_summedIntegralList_contribs_self(const i_j_val_struct *conv_mat_1_sp, int conv_mat_1_sp_nnz, const i_j_val_struct *conv_mat_2_sp, int conv_mat_2_sp_nnz, int noOfMonomials_1, int noOfMonomials_2, const ergo_real *primitiveIntegralList, int noOfBasisFuncPairs_1, int noOfBasisFuncPairs_2, ergo_real *summedIntegralList)
Definition: integrals_2el_util_funcs.cc:339